Added ShapeDatabaseAddMols.py script to add molecules to a running
Added ShapeDatabaseIsLoaded.py script to report whether the initial
database load has completed.
Added argument to ShapeDatabaseClient.py for the number of hits to
return, defaults to 100.
Redesigned how the BestShapeOverlay.py script runs to be more useful
for doing evaluations.
Restricting OEShapeDatabase to only run on one type of device and
prefer to run on a GPU, and fall back to a CPU device only if there
is no GPU present. Used to be that on OS X the search would run on
the GPU and CPU simultaneously, however, the results of the overlay
could differ depending on whether they were sent to the GPU or the
CPU. Due to dynamic load balancing between the CPU and GPU this
could change the rank of the results returned in an apparently
non-deterministic manner. It is not pleasant for an end-user to run
the same query multiple times and get different results so we
restrict searches to either CPU or GPU, not both now. Note, this
only would occur on OS X. The NVidia implementation doesn’t support
a CPU device, so this never occurred there.